Crystallography Open Database

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1516510 CIFC6 H9 Co N6 O4.5 PrC m c m7.431; 12.815; 14.298
90; 90; 90
1362Duyker, S. G.; Halder, G. J.; Southon, P. D.; Price, D. J.; Edwards, A. J.; Peterson, V. K.; Kepert, C. J.
Topotactic structural conversion and hydration-dependent thermal expansion in robust LnMIII(CN)6·nH2O and flexible ALnFeII(CN)6·nH2O frameworks (A = Li, Na, K; Ln = La‒Lu, Y; M = Co, Fe; 0 ≤ n ≤ 5)
Chemical Science, 2014, 5, 3409
1516511 CIFC6 H9 Fe N6 O4.5 PrC m c m7.523; 13.117; 14.476
90; 90; 90
1428Duyker, S. G.; Halder, G. J.; Southon, P. D.; Price, D. J.; Edwards, A. J.; Peterson, V. K.; Kepert, C. J.
Topotactic structural conversion and hydration-dependent thermal expansion in robust LnMIII(CN)6·nH2O and flexible ALnFeII(CN)6·nH2O frameworks (A = Li, Na, K; Ln = La‒Lu, Y; M = Co, Fe; 0 ≤ n ≤ 5)
Chemical Science, 2014, 5, 3409
1516512 CIFC6 H8 Co N6 O4 SmC m c m7.375; 12.742; 13.653
90; 90; 90
1283Duyker, S. G.; Halder, G. J.; Southon, P. D.; Price, D. J.; Edwards, A. J.; Peterson, V. K.; Kepert, C. J.
Topotactic structural conversion and hydration-dependent thermal expansion in robust LnMIII(CN)6·nH2O and flexible ALnFeII(CN)6·nH2O frameworks (A = Li, Na, K; Ln = La‒Lu, Y; M = Co, Fe; 0 ≤ n ≤ 5)
Chemical Science, 2014, 5, 3409
1516513 CIFC6 H8 Co Eu N6 O4C m c m7.3394; 12.75; 13.617
90; 90; 90
1274.2Duyker, S. G.; Halder, G. J.; Southon, P. D.; Price, D. J.; Edwards, A. J.; Peterson, V. K.; Kepert, C. J.
Topotactic structural conversion and hydration-dependent thermal expansion in robust LnMIII(CN)6·nH2O and flexible ALnFeII(CN)6·nH2O frameworks (A = Li, Na, K; Ln = La‒Lu, Y; M = Co, Fe; 0 ≤ n ≤ 5)
Chemical Science, 2014, 5, 3409
1516514 CIFC6 H6 Fe Lu N6 Na O3C m c m7.242; 12.578; 13.361
90; 90; 90
1217.1Duyker, S. G.; Halder, G. J.; Southon, P. D.; Price, D. J.; Edwards, A. J.; Peterson, V. K.; Kepert, C. J.
Topotactic structural conversion and hydration-dependent thermal expansion in robust LnMIII(CN)6·nH2O and flexible ALnFeII(CN)6·nH2O frameworks (A = Li, Na, K; Ln = La‒Lu, Y; M = Co, Fe; 0 ≤ n ≤ 5)
Chemical Science, 2014, 5, 3409
1516515 CIFC6 H8 Fe La Li N6 O4P 63/m7.2338; 7.2338; 14.2923
90; 90; 120
647.69Duyker, S. G.; Halder, G. J.; Southon, P. D.; Price, D. J.; Edwards, A. J.; Peterson, V. K.; Kepert, C. J.
Topotactic structural conversion and hydration-dependent thermal expansion in robust LnMIII(CN)6·nH2O and flexible ALnFeII(CN)6·nH2O frameworks (A = Li, Na, K; Ln = La‒Lu, Y; M = Co, Fe; 0 ≤ n ≤ 5)
Chemical Science, 2014, 5, 3409
1516516 CIFC6 H6 Fe Li Lu N6 O3C m c m7.2309; 12.5358; 13.2519
90; 90; 90
1201.2Duyker, S. G.; Halder, G. J.; Southon, P. D.; Price, D. J.; Edwards, A. J.; Peterson, V. K.; Kepert, C. J.
Topotactic structural conversion and hydration-dependent thermal expansion in robust LnMIII(CN)6·nH2O and flexible ALnFeII(CN)6·nH2O frameworks (A = Li, Na, K; Ln = La‒Lu, Y; M = Co, Fe; 0 ≤ n ≤ 5)
Chemical Science, 2014, 5, 3409
1516530 CIFC39 H55 F N3 NbP -110.795; 12.323; 13.68
79.363; 87.377; 88.428
1786.3Gianetti, Thomas L.; Bergman, Robert G.; Arnold, John
Carbon‒fluorine bond cleavage in fluoroarenes via a niobium(iii) imido complex: from stoichiometric to catalytic hydrodefluorination
Chemical Science, 2014, 5, 2517
1516531 CIFC39 H53 F2 N3 NbP -110.8194; 12.3148; 13.7249
79.695; 87.396; 88.376
1797Gianetti, Thomas L.; Bergman, Robert G.; Arnold, John
Carbon‒fluorine bond cleavage in fluoroarenes via a niobium(iii) imido complex: from stoichiometric to catalytic hydrodefluorination
Chemical Science, 2014, 5, 2517
1516532 CIFC39 H54 F2 N3 NbP -110.9151; 12.301; 13.7072
79.714; 87.243; 88.804
1808.6Gianetti, Thomas L.; Bergman, Robert G.; Arnold, John
Carbon‒fluorine bond cleavage in fluoroarenes via a niobium(iii) imido complex: from stoichiometric to catalytic hydrodefluorination
Chemical Science, 2014, 5, 2517
1516533 CIFC39 H52 F4 N3 NbP 1 21/c 112.7898; 11.5223; 24.9612
90; 91.217; 90
3677.7Gianetti, Thomas L.; Bergman, Robert G.; Arnold, John
Carbon‒fluorine bond cleavage in fluoroarenes via a niobium(iii) imido complex: from stoichiometric to catalytic hydrodefluorination
Chemical Science, 2014, 5, 2517
1516534 CIFC30 H40 Cl2 Fe2 N6 O18P -111.473; 12.9171; 14.4931
113.07; 100.094; 90.982
1936.74Kodera, Masahito; Tsuji, Tomokazu; Yasunaga, Tomohiro; Kawahara, Yuka; Hirano, Tomoya; Hitomi, Yutaka; Nomura, Takashi; Ogura, Takashi; Kobayashi, Yoshio; Sajith, P. K.; Shiota, Yoshihito; Yoshizawa, Kazunari
Roles of carboxylate donors in O‒O bond scission of peroxodi-iron(iii) to high-spin oxodi-iron(iv) with a new carboxylate-containing dinucleating ligand
Chemical Science, 2014, 5, 2282
1516535 CIFC32 H38 F6 Fe2 N6 O15 S2P -111.5827; 13.4954; 14.5372
114.729; 99.954; 90.485
2024.6Kodera, Masahito; Tsuji, Tomokazu; Yasunaga, Tomohiro; Kawahara, Yuka; Hirano, Tomoya; Hitomi, Yutaka; Nomura, Takashi; Ogura, Takashi; Kobayashi, Yoshio; Sajith, P. K.; Shiota, Yoshihito; Yoshizawa, Kazunari
Roles of carboxylate donors in O–O bond scission of peroxodi-iron(iii) to high-spin oxodi-iron(iv) with a new carboxylate-containing dinucleating ligand
Chemical Science, 2014, 5, 2282
1516536 CIFC236 H212 N20 O66 S4 Zn16P b a n :220.78; 34.908; 14.4254
90; 90; 90
10464Mossine, Andrew V.; Mayhan, Collin M.; Fowler, Drew A.; Teat, Simon J.; Deakyne, Carol A.; Atwood, Jerry L.
Zinc-seamed pyrogallol[4]arene dimers as structural components in a two-dimensional MOF
Chemical Science, 2014, 5, 2297
1516537 CIFC40 H60 Cr4 P4I -411.9954; 11.9954; 13.9537
90; 90; 90
2007.79Reisinger, Sabine; Bodensteiner, Michael; Pineda, Eufemio Moreno; McDouall, Joseph J. W.; Scheer, Manfred; Layfield, Richard A.
Addition of pnictogen atoms to chromium(ii): synthesis, structure and magnetic properties of a chromium(iv) phosphide and a chromium(iii) arsenide
Chemical Science, 2014, 5, 2443
1516538 CIFC30 H45 As2 Cr3P b c a15.3898; 18.4053; 21.8004
90; 90; 90
6175.05Reisinger, Sabine; Bodensteiner, Michael; Pineda, Eufemio Moreno; McDouall, Joseph J. W.; Scheer, Manfred; Layfield, Richard A.
Addition of pnictogen atoms to chromium(ii): synthesis, structure and magnetic properties of a chromium(iv) phosphide and a chromium(iii) arsenide
Chemical Science, 2014, 5, 2443
1516539 CIFC18 H24 N3 O6 P RuP 1 21/n 114.595; 9.371; 15.859
90; 114.51; 90
1973.6Murray, Benjamin S.; Menin, Laure; Scopelliti, Rosario; Dyson, Paul J.
Conformational control of anticancer activity: the application of arene-linked dinuclear ruthenium(ii) organometallics
Chemical Science, 2014, 5, 2536
1516540 CIFC21 H31 N4 O5 P RuP 1 21/c 111.58624; 15.39855; 13.23391
90; 98.3744; 90
2335.9Murray, Benjamin S.; Menin, Laure; Scopelliti, Rosario; Dyson, Paul J.
Conformational control of anticancer activity: the application of arene-linked dinuclear ruthenium(ii) organometallics
Chemical Science, 2014, 5, 2536
1516541 CIFC50 H68 N8 O14 P2 Ru2P -19.8881; 12.5811; 12.6829
72.028; 67.58; 67.069
1319.4Murray, Benjamin S.; Menin, Laure; Scopelliti, Rosario; Dyson, Paul J.
Conformational control of anticancer activity: the application of arene-linked dinuclear ruthenium(ii) organometallics
Chemical Science, 2014, 5, 2536
1516542 CIFC50 H62 N8 O11 P2 Ru2P -113.7555; 14.6826; 16.8467
70.736; 76.491; 64.286
2877.47Murray, Benjamin S.; Menin, Laure; Scopelliti, Rosario; Dyson, Paul J.
Conformational control of anticancer activity: the application of arene-linked dinuclear ruthenium(ii) organometallics
Chemical Science, 2014, 5, 2536
1516543 CIFC19 H28 Cl Ir N2P 1 21/c 114.111; 17.412; 15.429
90; 90.833; 90
3790.5Carr, Kevin J. T.; Davies, David L.; Macgregor, Stuart A.; Singh, Kuldip; Villa-Marcos, Barbara
Metal control of selectivity in acetate-assisted C‒H bond activation: an experimental and computational study of heterocyclic, vinylic and phenylic C(sp2)‒H bonds at Ir and Rh
Chemical Science, 2014, 5, 2340
1516544 CIFC18 H25 Cl Ir N SP 1 21/n 17.6461; 8.621; 27.688
90; 92.184; 90
1823.8Carr, Kevin J. T.; Davies, David L.; Macgregor, Stuart A.; Singh, Kuldip; Villa-Marcos, Barbara
Metal control of selectivity in acetate-assisted C‒H bond activation: an experimental and computational study of heterocyclic, vinylic and phenylic C(sp2)‒H bonds at Ir and Rh
Chemical Science, 2014, 5, 2340
1516545 CIFC24 H29 Cl3 Ir N SP 1 21/c 110.73; 14.462; 16.791
90; 104.557; 90
2521.9Carr, Kevin J. T.; Davies, David L.; Macgregor, Stuart A.; Singh, Kuldip; Villa-Marcos, Barbara
Metal control of selectivity in acetate-assisted C‒H bond activation: an experimental and computational study of heterocyclic, vinylic and phenylic C(sp2)‒H bonds at Ir and Rh
Chemical Science, 2014, 5, 2340
1516546 CIFC22 H29 Cl Ir NP 1 21/n 112.207; 25.172; 13.887
90; 108.18; 90
4054Carr, Kevin J. T.; Davies, David L.; Macgregor, Stuart A.; Singh, Kuldip; Villa-Marcos, Barbara
Metal control of selectivity in acetate-assisted C‒H bond activation: an experimental and computational study of heterocyclic, vinylic and phenylic C(sp2)‒H bonds at Ir and Rh
Chemical Science, 2014, 5, 2340
1516547 CIFC20 H27 Cl Ir NP 1 21/c 18.1332; 27.444; 17.333
90; 95.18; 90
3853.1Carr, Kevin J. T.; Davies, David L.; Macgregor, Stuart A.; Singh, Kuldip; Villa-Marcos, Barbara
Metal control of selectivity in acetate-assisted C‒H bond activation: an experimental and computational study of heterocyclic, vinylic and phenylic C(sp2)‒H bonds at Ir and Rh
Chemical Science, 2014, 5, 2340
1516548 CIFC18 H25 Cl N Rh SP 1 21/n 17.5951; 8.5873; 28.051
90; 92.441; 90
1827.9Carr, Kevin J. T.; Davies, David L.; Macgregor, Stuart A.; Singh, Kuldip; Villa-Marcos, Barbara
Metal control of selectivity in acetate-assisted C‒H bond activation: an experimental and computational study of heterocyclic, vinylic and phenylic C(sp2)‒H bonds at Ir and Rh
Chemical Science, 2014, 5, 2340
1516549 CIFC24 H29 Cl3 N Rh SP 1 21/c 110.631; 14.413; 16.681
90; 104.834; 90
2470.8Carr, Kevin J. T.; Davies, David L.; Macgregor, Stuart A.; Singh, Kuldip; Villa-Marcos, Barbara
Metal control of selectivity in acetate-assisted C‒H bond activation: an experimental and computational study of heterocyclic, vinylic and phenylic C(sp2)‒H bonds at Ir and Rh
Chemical Science, 2014, 5, 2340
1516550 CIFC22 H29 Cl N RhP 1 21/n 112.211; 25.326; 13.879
90; 108.751; 90
4064.4Carr, Kevin J. T.; Davies, David L.; Macgregor, Stuart A.; Singh, Kuldip; Villa-Marcos, Barbara
Metal control of selectivity in acetate-assisted C‒H bond activation: an experimental and computational study of heterocyclic, vinylic and phenylic C(sp2)‒H bonds at Ir and Rh
Chemical Science, 2014, 5, 2340
1516551 CIFC31 H40 B2 F8 Fe N6 O5P -111.904; 12.224; 13.994
107.153; 110.035; 103.564
1695.5Jeon, Ie-Rang; Park, Jesse G.; Haney, Chad R.; Harris, T. David
Spin crossover iron(ii) complexes as PARACEST MRI thermometers
Chemical Science, 2014, 5, 2461
1516552 CIFC69.8 H92.54 B2 Cl8 F3.27 Ir N P2P 1 21/c 113.2199; 34.9437; 18.4595
90; 105.914; 90
8200.57Kumar, Amit; Johnson, Heather C.; Hooper, Thomas N.; Weller, Andrew S.; Algarra, Andrés G.; Macgregor, Stuart A.
Multiple metal-bound oligomers from Ir-catalysed dehydropolymerisation of H3B·NH3 as probed by experiment and computation
Chemical Science, 2014, 5, 2546
1516553 CIFC112.5 H163 B2 F25 Ir2 P4P 21 2 2116.435; 17.3; 20.951
90; 90; 90
5957Kumar, Amit; Johnson, Heather C.; Hooper, Thomas N.; Weller, Andrew S.; Algarra, Andrés G.; Macgregor, Stuart A.
Multiple metal-bound oligomers from Ir-catalysed dehydropolymerisation of H3B·NH3 as probed by experiment and computation
Chemical Science, 2014, 5, 2546
1516554 CIFC70 H118 B4 Cl8 Ir N3 P2P -112.7377; 12.8491; 25.1406
99.5231; 98.255; 95.4001
3986.57Kumar, Amit; Johnson, Heather C.; Hooper, Thomas N.; Weller, Andrew S.; Algarra, Andrés G.; Macgregor, Stuart A.
Multiple metal-bound oligomers from Ir-catalysed dehydropolymerisation of H3B·NH3 as probed by experiment and computation
Chemical Science, 2014, 5, 2546
1516555 CIFC15 H23 B Mn O3 PP 63/m16.5774; 16.5774; 10.5446
90; 90; 120
2509.54Braunschweig, Holger; Kramer, Thomas; Radacki, Krzysztof; Shang, Rong; Siedler, Eva; Werner, Christine
Isolation of the key intermediates of base-promoted borylene‒carbonyl coupling reactions
Chemical Science, 2014, 5, 2271
1516556 CIFC18 H24 B Mn N2 O2P 1 21/c 124.302; 7.8695; 21.291
90; 115.979; 90
3660.4Braunschweig, Holger; Kramer, Thomas; Radacki, Krzysztof; Shang, Rong; Siedler, Eva; Werner, Christine
Isolation of the key intermediates of base-promoted borylene‒carbonyl coupling reactions
Chemical Science, 2014, 5, 2271
1516557 CIFC18 H24 B Mn N2 O2P n a 2121.1662; 7.9276; 21.8218
90; 90; 90
3661.6Braunschweig, Holger; Kramer, Thomas; Radacki, Krzysztof; Shang, Rong; Siedler, Eva; Werner, Christine
Isolation of the key intermediates of base-promoted borylene‒carbonyl coupling reactions
Chemical Science, 2014, 5, 2271
1516558 CIFC18 H23 B Mn N O2C 1 2/c 124.5671; 8.1978; 18.4064
90; 111.169; 90
3456.8Braunschweig, Holger; Kramer, Thomas; Radacki, Krzysztof; Shang, Rong; Siedler, Eva; Werner, Christine
Isolation of the key intermediates of base-promoted borylene‒carbonyl coupling reactions
Chemical Science, 2014, 5, 2271
1516559 CIFC16 H22 B Mn N2 O2P 1 21/c 114.4606; 12.5027; 18.2085
90; 93.815; 90
3284.7Braunschweig, Holger; Kramer, Thomas; Radacki, Krzysztof; Shang, Rong; Siedler, Eva; Werner, Christine
Isolation of the key intermediates of base-promoted borylene‒carbonyl coupling reactions
Chemical Science, 2014, 5, 2271
1516560 CIFC76 H100 B4 Mn4 N8 O8P 1 21/c 115.2676; 8.5852; 15.8554
90; 113.848; 90
1900.81Braunschweig, Holger; Kramer, Thomas; Radacki, Krzysztof; Shang, Rong; Siedler, Eva; Werner, Christine
Isolation of the key intermediates of base-promoted borylene–carbonyl coupling reactions
Chemical Science, 2014, 5, 2271
1516561 CIFC26 H32 B Mn N2 O3P n m a13.024; 9.225; 19.975
90; 90; 90
2400Braunschweig, Holger; Kramer, Thomas; Radacki, Krzysztof; Shang, Rong; Siedler, Eva; Werner, Christine
Isolation of the key intermediates of base-promoted borylene‒carbonyl coupling reactions
Chemical Science, 2014, 5, 2271
1516562 CIFC15 H29 B N2P b c a14.3661; 12.0848; 18.962
90; 90; 90
3292Braunschweig, Holger; Kramer, Thomas; Radacki, Krzysztof; Shang, Rong; Siedler, Eva; Werner, Christine
Isolation of the key intermediates of base-promoted borylene–carbonyl coupling reactions
Chemical Science, 2014, 5, 2271
1516563 CIFC14 H12 F N O2P 1 21/c 117.7553; 4.9562; 13.1145
90; 95.52; 90
1148.71Jin, Li-Mei; Lu, Hongjian; Cui, Yuan; Lizardi, Christopher L.; Arzua, Thiago N.; Wojtas, Lukasz; Cui, Xin; Zhang, X. Peter
Selective Radical Amination of Aldehydic C(sp(2))-H Bonds with Fluoroaryl Azides via Co(II)-Based Metalloradical Catalysis: Synthesis of N-Fluoroaryl Amides from Aldehydes under Neutral and Nonoxidative Conditions.
Chemical science (Royal Society of Chemistry : 2010), 2014, 5, 2422-2427
1516564 CIFC20 H15 F5 N2 O3R -3 :H24.8585; 24.8585; 16.8633
90; 90; 120
9024.5Jin, Li-Mei; Lu, Hongjian; Cui, Yuan; Lizardi, Christopher L.; Arzua, Thiago N.; Wojtas, Lukasz; Cui, Xin; Zhang, X. Peter
Selective Radical Amination of Aldehydic C(sp(2))-H Bonds with Fluoroaryl Azides via Co(II)-Based Metalloradical Catalysis: Synthesis of N-Fluoroaryl Amides from Aldehydes under Neutral and Nonoxidative Conditions.
Chemical science (Royal Society of Chemistry : 2010), 2014, 5, 2422-2427
1516565 CIFC52 H70 N O4 PP 21 21 2113.3371; 19.9237; 34.7236
90; 90; 90
9226.9Zeng, Bi-Shun; Yu, Xinyi; Siu, Paul W.; Scheidt, Karl A.
Catalytic enantioselective synthesis of 2-aryl-chromenes
Chemical Science, 2014, 5, 2277
1516566 CIFC60 H69 B Cl2 F4 N O4 P PdP 21 21 2112.2225; 20.8872; 21.6966
90; 90; 90
5539.01Zeng, Bi-Shun; Yu, Xinyi; Siu, Paul W.; Scheidt, Karl A.
Catalytic enantioselective synthesis of 2-aryl-chromenes
Chemical Science, 2014, 5, 2277
1516567 CIFC22 H18 N4 O12 Zn2P b a n16.2647; 14.5206; 9.6475
90; 90; 90
2278.48Henke, Sebastian; Li, Wei; Cheetham, Anthony K.
Guest-dependent mechanical anisotropy in pillared-layered soft porous crystals ‒ a nanoindentation study
Chemical Science, 2014, 5, 2392
1516568 CIFC22 H18 N4 O12 Zn2I 4/m c m15.25553; 15.25553; 19.3129
90; 90; 90
4494.71Henke, Sebastian; Li, Wei; Cheetham, Anthony K.
Guest-dependent mechanical anisotropy in pillared-layered soft porous crystals ‒ a nanoindentation study
Chemical Science, 2014, 5, 2392
1516569 CIFC22 H18 N4 O12 Zn2P 4/m m m10.94325; 10.94325; 9.67577
90; 90; 90
1158.72Henke, Sebastian; Li, Wei; Cheetham, Anthony K.
Guest-dependent mechanical anisotropy in pillared-layered soft porous crystals ‒ a nanoindentation study
Chemical Science, 2014, 5, 2392
1516570 CIFC22 H18 N4 O12 Zn2P 4/m m m10.90313; 10.90313; 9.649
90; 90; 90
1147.06Henke, Sebastian; Li, Wei; Cheetham, Anthony K.
Guest-dependent mechanical anisotropy in pillared-layered soft porous crystals ‒ a nanoindentation study
Chemical Science, 2014, 5, 2392
1516571 CIFC34 H48 N6 O12 Zn2I 4/m c m15.0609; 15.0609; 19.2433
90; 90; 90
4365Henke, Sebastian; Li, Wei; Cheetham, Anthony K.
Guest-dependent mechanical anisotropy in pillared-layered soft porous crystals ‒ a nanoindentation study
Chemical Science, 2014, 5, 2392
1516572 CIFC30 H24 N2 O8 Zn2P 4/m b m15.4195; 15.4195; 9.6416
90; 90; 90
2292.4Henke, Sebastian; Li, Wei; Cheetham, Anthony K.
Guest-dependent mechanical anisotropy in pillared-layered soft porous crystals ‒ a nanoindentation study
Chemical Science, 2014, 5, 2392

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